(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid

C12H15NO4 — CID 82524768

IUPAC(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
SMILESCOCCn1c(C)ccc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C12H15NO4/c1-9-3-4-10(5-6-11(14)15)12(16)13(9)7-8-17-2/h3-6H,7-8H2,1-2H3,(H,14,15)/b6-5+
InChIKeyZOAKDYSJWGKHNU-AATRIKPKSA-N
MW237.25 g/mol
LogP0.90
Rot. Bonds5

About (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid

(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid (PubChem CID 82524768) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
PubChem CID82524768
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid
SMILESCOCCn1c(C)ccc(/C=C/C(=O)O)c1=O
InChIInChI=1S/C12H15NO4/c1-9-3-4-10(5-6-11(14)15)12(16)13(9)7-8-17-2/h3-6H,7-8H2,1-2H3,(H,14,15)/b6-5+
InChIKeyZOAKDYSJWGKHNU-AATRIKPKSA-N
XLogP0.90
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid (CID 82524768) is (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid is COCCn1c(C)ccc(/C=C/C(=O)O)c1=O.
What is the InChIKey of (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZOAKDYSJWGKHNU-AATRIKPKSA-N. The full InChI is InChI=1S/C12H15NO4/c1-9-3-4-10(5-6-11(14)15)12(16)13(9)7-8-17-2/h3-6H,7-8H2,1-2H3,(H,14,15)/b6-5+.
What are the key properties of (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid?
(E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid has a molecular weight of 237.25 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2-methoxyethyl)-6-methyl-2-oxo-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 82524768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).